[gmx-developers] Re: distance_restraints for shell particle

hess at sbc.su.se hess at sbc.su.se
Mon Nov 9 17:20:08 CET 2009


I fixed the problem for 4.0.6 and git master.
Line 118 of src/gmxlib/disre.c need to be changed from:
dd->npair += nmol;


> Hi.
> since I have posted the question "Is it possible to make a
> distance_restrain
> of shell particle?" some time ago
> http://lists.gromacs.org/pipermail/gmx-developers/2009-October/003721.html
> there was no response. I just wondering is it due to the problem is not
> properly described or does not exist?
> Regarding the subject: the errors appear in gmx4.0.5 but not in gmx3.3.1
> which I also tried. However, in gmx3.3.1 there are other problems with
> polarizable simulations which seem to be solved in gmx4.0.5.
> Thanks
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